Methanol synthesis from CO2/H2 on Cu (1 0 0): Two-tier ab initio molecular dynamics study

Liu, Wanqi; Wang, Dunyou; Ren, Junfeng

doi:10.1016/j.apsusc.2019.144528

Cited by 6 publications

(1 citation statement)

References 44 publications

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“…For methanol synthesis via the CO 2 hydrogenation route, the formate intermediate formation followed by either Langmuir-Hinshelwood (LH) or Eley-Rideal (ER) mechanism has been proposed by several scientists. [122][123][124][125][126][127][128][129][130] According to the formate mechanism, the CO 2 molecule reacts with a hydrogen atom to form various intermediates such as formate (HCOO*), dioxomethylene (H 2 COO*), formaldehyde (H 2 CO*), and methoxy (H 3 CO*), which finally leads to methanol (H 3 COH) formation as shown in Figure 8. 131 It is also reported that, among the various steps involved in the mechanism, the formation of HCOO* and H 2 COO* is the rate-determining step (RDS).…”

Section: Formate Mechanismmentioning

confidence: 99%

An insight of CO ₂ hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

Kanuri

Roy

Chakraborty

et al. 2021

Intl J of Energy Research

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Catalytic hydrogenation of CO 2 to methanol is an exciting avenue to curb the rising CO 2 emissions and generate renewable energy or value-added products.Methanol synthesis via the thermal catalysis route gets increasing emphasis due to its fast kinetics and flexible combination of active components. In the last decade, many studies on CO 2 hydrogenation to methanol have been reported with different kinds of catalysts that have been synthesized and characterized using state-of-the-art surface science tools and techniques. In situ analysis techniques as well as theoretical (eg, density functional theory, Monte Carlo simulations, and Micro-Kinetics modeling) studies have been performed to understand the insights of morphology changes, the interaction of active sites, and the formation of intermediate species under the reaction conditions. In the present review, the advancements on CO 2 to methanol via hydrogenation route have been presented taking into consideration different perspectives spanning across thermodynamic aspects, the influence of reaction temperature, pressure, feed composition, space-velocity, and morphologically tuned novel catalyst on CO 2 conversion and methanol selectivity. Among the reported catalysts, the Al 2 O 3 -supported Cu-Zn catalyst showed better performance with 25% CO 2 conversion and 73% methanol selectivity at 170 C and 50 bar pressure. The CeO 2 -supported Pd-Zn catalyst showed 14% CO 2 conversion and 97% methanol selectivity at 220 C under 20 bar pressure. Also, CeO 2nanorods supported Cu-Ni catalyst showed good performance at 260 C and 30 bars, with around 18% CO 2 conversion and 73% methanol selectivity. Addi-

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Section: Formate Mechanismmentioning

confidence: 99%

An insight of CO ₂ hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

Kanuri

Roy

Chakraborty

et al. 2021

Intl J of Energy Research

View full text Add to dashboard Cite

show abstract

Theoretical study of CO2 hydrogenation on Cu surfaces

et al. 2020

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Selectivity switch in transformation of CO2 from ethanol to methanol on Cu embedded in the defect carbon

Saranya

Chen

et al. 2020

Sci. China Chem.

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Methanol synthesis from CO2/H2 on Cu (1 0 0): Two-tier ab initio molecular dynamics study

Cited by 6 publications

References 44 publications

An insight of CO ₂ hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

An insight of CO ₂ hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

Theoretical study of CO2 hydrogenation on Cu surfaces

Selectivity switch in transformation of CO2 from ethanol to methanol on Cu embedded in the defect carbon

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Methanol synthesis from CO2/H2 on Cu (1 0 0): Two-tier ab initio molecular dynamics study

Cited by 6 publications

References 44 publications

An insight of CO 2 hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

An insight of CO 2 hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

Theoretical study of CO2 hydrogenation on Cu surfaces

Selectivity switch in transformation of CO2 from ethanol to methanol on Cu embedded in the defect carbon

Contact Info

Product

Resources

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Methanol synthesis from CO2/H2 on Cu (1 0 0): Two-tier ab initio molecular dynamics study

An insight of CO ₂ hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism

An insight of CO ₂ hydrogenation to methanol synthesis: Thermodynamics, catalysts, operating parameters, and reaction mechanism